(4-dodecylphenyl)methyl thiohypochlorite

C19H31ClS — CID 22894472

IUPAC(4-dodecylphenyl)methyl thiohypochlorite
SMILESCCCCCCCCCCCCc1ccc(CSCl)cc1
InChIInChI=1S/C19H31ClS/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)17-21-20/h13-16H,2-12,17H2,1H3
InChIKeyQNVCMROYCQVZPS-UHFFFAOYSA-N
MW326.98 g/mol
LogP7.54
Rot. Bonds13

About (4-dodecylphenyl)methyl thiohypochlorite

(4-dodecylphenyl)methyl thiohypochlorite (PubChem CID 22894472) has the molecular formula C19H31ClS and a molecular weight of 326.98 g/mol. Its IUPAC name is (4-dodecylphenyl)methyl thiohypochlorite.

Molecular Properties

Compound Name(4-dodecylphenyl)methyl thiohypochlorite
PubChem CID22894472
Molecular FormulaC19H31ClS
Molecular Weight326.98 g/mol
Exact Mass326.18
IUPAC Name(4-dodecylphenyl)methyl thiohypochlorite
SMILESCCCCCCCCCCCCc1ccc(CSCl)cc1
InChIInChI=1S/C19H31ClS/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)17-21-20/h13-16H,2-12,17H2,1H3
InChIKeyQNVCMROYCQVZPS-UHFFFAOYSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.98
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-nonylbenzene
CID 59545302
(4-dodecylphenyl) thiohypochlorite
CID 71324332
(4-undecylphenyl) thiohypochlorite
CID 144733543
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-ethyl-4-octacosylbenzene
CID 175218304
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-methyl-4-octylbenzene
CID 11052746
2-(4-dodecylphenyl)acetaldehyde
CID 175020639
1-dodecyl-4-(sulfosulfanylmethyl)benzene
CID 159048152
1-hexadecyl-4-(sulfosulfanylmethyl)benzene
CID 172754890
(4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium
CID 158157818
1-bromo-4-tetradecylbenzene
CID 71337489

Frequently Asked Questions

What is the IUPAC name of (4-dodecylphenyl)methyl thiohypochlorite?
The IUPAC name of (4-dodecylphenyl)methyl thiohypochlorite (CID 22894472) is (4-dodecylphenyl)methyl thiohypochlorite.
What is the SMILES notation for (4-dodecylphenyl)methyl thiohypochlorite?
The canonical SMILES for (4-dodecylphenyl)methyl thiohypochlorite is CCCCCCCCCCCCc1ccc(CSCl)cc1.
What is the InChIKey of (4-dodecylphenyl)methyl thiohypochlorite?
The InChIKey is QNVCMROYCQVZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClS/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)17-21-20/h13-16H,2-12,17H2,1H3.
What are the key properties of (4-dodecylphenyl)methyl thiohypochlorite?
(4-dodecylphenyl)methyl thiohypochlorite has a molecular weight of 326.98 g/mol, XLogP of 7.54, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylphenyl)methyl thiohypochlorite is sourced from PubChem (CID 22894472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).